(E)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(1,3-thiazol-5-yl)prop-2-enamide

C13H16N4O2S — CID 146025171

IUPAC(E)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(1,3-thiazol-5-yl)prop-2-enamide
SMILESN#C/C(=C\c1cncs1)C(=O)NCCN1CCOCC1
InChIInChI=1S/C13H16N4O2S/c14-8-11(7-12-9-15-10-20-12)13(18)16-1-2-17-3-5-19-6-4-17/h7,9-10H,1-6H2,(H,16,18)/b11-7+
InChIKeyUPEKMJUPUNIOJZ-YRNVUSSQSA-N
MW292.36 g/mol
LogP0.50
Rot. Bonds5

About (E)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(1,3-thiazol-5-yl)prop-2-enamide

(E)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(1,3-thiazol-5-yl)prop-2-enamide (PubChem CID 146025171) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is (E)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(1,3-thiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(1,3-thiazol-5-yl)prop-2-enamide
PubChem CID146025171
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name(E)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(1,3-thiazol-5-yl)prop-2-enamide
SMILESN#C/C(=C\c1cncs1)C(=O)NCCN1CCOCC1
InChIInChI=1S/C13H16N4O2S/c14-8-11(7-12-9-15-10-20-12)13(18)16-1-2-17-3-5-19-6-4-17/h7,9-10H,1-6H2,(H,16,18)/b11-7+
InChIKeyUPEKMJUPUNIOJZ-YRNVUSSQSA-N
XLogP0.50
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 842847
2-cyano-3-(3,4-dichlorophenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 3140310
(E)-3-(4-tert-butylphenyl)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 845852
(Z)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(pyridin-3-ylmethylamino)prop-2-enamide
CID 108862942
(Z)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108863096
(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108862927
(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863075
1-[(Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108863165
3-(4-tert-butylphenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 3319779
(Z)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(pentylamino)prop-2-enamide
CID 108863041
(Z)-2-cyano-3-(3-methylbutylamino)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863182
(Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837388

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(1,3-thiazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(1,3-thiazol-5-yl)prop-2-enamide (CID 146025171) is (E)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(1,3-thiazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(1,3-thiazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(1,3-thiazol-5-yl)prop-2-enamide is N#C/C(=C\c1cncs1)C(=O)NCCN1CCOCC1.
What is the InChIKey of (E)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(1,3-thiazol-5-yl)prop-2-enamide?
The InChIKey is UPEKMJUPUNIOJZ-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H16N4O2S/c14-8-11(7-12-9-15-10-20-12)13(18)16-1-2-17-3-5-19-6-4-17/h7,9-10H,1-6H2,(H,16,18)/b11-7+.
What are the key properties of (E)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(1,3-thiazol-5-yl)prop-2-enamide?
(E)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(1,3-thiazol-5-yl)prop-2-enamide has a molecular weight of 292.36 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(1,3-thiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 146025171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).